didodecyl-(5-methoxy-5-oxo-1-phenylpentyl)sulfanium tetrafluoroborate

C36H65BF4O2S — CID 140759649

IUPACdidodecyl-(5-methoxy-5-oxo-1-phenylpentyl)sulfanium tetrafluoroborate
SMILESCCCCCCCCCCCC[S+](CCCCCCCCCCCC)C(CCCC(=O)OC)c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C36H65O2S.BF4/c1-4-6-8-10-12-14-16-18-20-25-32-39(33-26-21-19-17-15-13-11-9-7-5-2)35(30-27-31-36(37)38-3)34-28-23-22-24-29-34;2-1(3,4)5/h22-24,28-29,35H,4-21,25-27,30-33H2,1-3H3;/q+1;-1
InChIKeySWMAGUVXSCYXOB-UHFFFAOYSA-N
MW648.79 g/mol
LogP12.83
Rot. Bonds28

About didodecyl-(5-methoxy-5-oxo-1-phenylpentyl)sulfanium tetrafluoroborate

didodecyl-(5-methoxy-5-oxo-1-phenylpentyl)sulfanium tetrafluoroborate (PubChem CID 140759649) has the molecular formula C36H65BF4O2S and a molecular weight of 648.79 g/mol. Its IUPAC name is didodecyl-(5-methoxy-5-oxo-1-phenylpentyl)sulfanium tetrafluoroborate.

Molecular Properties

Compound Namedidodecyl-(5-methoxy-5-oxo-1-phenylpentyl)sulfanium tetrafluoroborate
PubChem CID140759649
Molecular FormulaC36H65BF4O2S
Molecular Weight648.79 g/mol
Exact Mass648.47
IUPAC Namedidodecyl-(5-methoxy-5-oxo-1-phenylpentyl)sulfanium tetrafluoroborate
SMILESCCCCCCCCCCCC[S+](CCCCCCCCCCCC)C(CCCC(=O)OC)c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C36H65O2S.BF4/c1-4-6-8-10-12-14-16-18-20-25-32-39(33-26-21-19-17-15-13-11-9-7-5-2)35(30-27-31-36(37)38-3)34-28-23-22-24-29-34;2-1(3,4)5/h22-24,28-29,35H,4-21,25-27,30-33H2,1-3H3;/q+1;-1
InChIKeySWMAGUVXSCYXOB-UHFFFAOYSA-N
XLogP12.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.79
LogP ≤ 512.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of didodecyl-(5-methoxy-5-oxo-1-phenylpentyl)sulfanium tetrafluoroborate?
The IUPAC name of didodecyl-(5-methoxy-5-oxo-1-phenylpentyl)sulfanium tetrafluoroborate (CID 140759649) is didodecyl-(5-methoxy-5-oxo-1-phenylpentyl)sulfanium tetrafluoroborate.
What is the SMILES notation for didodecyl-(5-methoxy-5-oxo-1-phenylpentyl)sulfanium tetrafluoroborate?
The canonical SMILES for didodecyl-(5-methoxy-5-oxo-1-phenylpentyl)sulfanium tetrafluoroborate is CCCCCCCCCCCC[S+](CCCCCCCCCCCC)C(CCCC(=O)OC)c1ccccc1.F[B-](F)(F)F.
What is the InChIKey of didodecyl-(5-methoxy-5-oxo-1-phenylpentyl)sulfanium tetrafluoroborate?
The InChIKey is SWMAGUVXSCYXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H65O2S.BF4/c1-4-6-8-10-12-14-16-18-20-25-32-39(33-26-21-19-17-15-13-11-9-7-5-2)35(30-27-31-36(37)38-3)34-28-23-22-24-29-34;2-1(3,4)5/h22-24,28-29,35H,4-21,25-27,30-33H2,1-3H3;/q+1;-1.
What are the key properties of didodecyl-(5-methoxy-5-oxo-1-phenylpentyl)sulfanium tetrafluoroborate?
didodecyl-(5-methoxy-5-oxo-1-phenylpentyl)sulfanium tetrafluoroborate has a molecular weight of 648.79 g/mol, XLogP of 12.83, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for didodecyl-(5-methoxy-5-oxo-1-phenylpentyl)sulfanium tetrafluoroborate is sourced from PubChem (CID 140759649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).